butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate

C13H19Cl2NO3S — CID 162703076

IUPACbutyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCCCCOC(=O)CCCCCn1sc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H19Cl2NO3S/c1-2-3-9-19-10(17)7-5-4-6-8-16-13(18)11(14)12(15)20-16/h2-9H2,1H3
InChIKeyUVMUAKFXBIPCQR-UHFFFAOYSA-N
MW340.27 g/mol
LogP4.12
Rot. Bonds9

About butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate

butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate (PubChem CID 162703076) has the molecular formula C13H19Cl2NO3S and a molecular weight of 340.27 g/mol. Its IUPAC name is butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate.

Molecular Properties

Compound Namebutyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate
PubChem CID162703076
Molecular FormulaC13H19Cl2NO3S
Molecular Weight340.27 g/mol
Exact Mass339.05
IUPAC Namebutyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate
SMILESCCCCOC(=O)CCCCCn1sc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H19Cl2NO3S/c1-2-3-9-19-10(17)7-5-4-6-8-16-13(18)11(14)12(15)20-16/h2-9H2,1H3
InChIKeyUVMUAKFXBIPCQR-UHFFFAOYSA-N
XLogP4.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The IUPAC name of butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate (CID 162703076) is butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate.
What is the SMILES notation for butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The canonical SMILES for butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate is CCCCOC(=O)CCCCCn1sc(Cl)c(Cl)c1=O.
What is the InChIKey of butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
The InChIKey is UVMUAKFXBIPCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO3S/c1-2-3-9-19-10(17)7-5-4-6-8-16-13(18)11(14)12(15)20-16/h2-9H2,1H3.
What are the key properties of butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate?
butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate has a molecular weight of 340.27 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(4,5-dichloro-3-oxo-1,2-thiazol-2-yl)hexanoate is sourced from PubChem (CID 162703076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).